Study on mixing behavior of rare earth chloride in molten alkali chloride by molecular dynamics (MD) calculation

Numakura, Masahiko; Yaita, Tsuyoshi; Shiwaku, Hideaki   ; Suzuki, Shinichi; Kobayashi, Toru* ; Akutsu, Kazuhiro; Madden, P. A.*; Okamoto, Yoshihiro  

We investigated the mixing behavior of molten TbCl in LiCl-KCl eutectuic melt by MD simulation. Also, simulation of molten YCl and LaCl systems were performed to elucidate the difference of the structural change by the difference in cation size (YTbLa). The coordination number of the molten pure YCl, TbCl and LaCl are mainly 6, 7 and 8 respectively. We consider that, in the molten pure state, the coordination number is influenced by the cation size. However, independent of cation size, the molten MCl tend to be formed the stable 6-fold structure by the mixing with LiCl-KCl eutectic. And, MD simulations on MCl-LiCl and MCl-KCl systems revealed that the mixing effect was different between LiCl and KCl.